5-[1-(4-bromophenyl)pyrrol-2-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione

C31H25BrN4OS — CID 133183778

About 5-[1-(4-bromophenyl)pyrrol-2-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione

5-[1-(4-bromophenyl)pyrrol-2-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133183778) has the molecular formula C31H25BrN4OS and a molecular weight of 581.54 g/mol. Its IUPAC name is 5-[1-(4-bromophenyl)pyrrol-2-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[1-(4-bromophenyl)pyrrol-2-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133183778
• Molecular Formula: C31H25BrN4OS
• Molecular Weight: 581.54 g/mol
• Exact Mass: 580.09
• IUPAC Name: 5-[1-(4-bromophenyl)pyrrol-2-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1ccc(Oc2ccc(N3C(=S)NC(c4ccccn4)C3c3cccn3-c3ccc(Br)cc3)cc2)cc1
• InChI: InChI=1S/C31H25BrN4OS/c1-21-7-15-25(16-8-21)37-26-17-13-24(14-18-26)36-30(29(34-31(36)38)27-5-2-3-19-33-27)28-6-4-20-35(28)23-11-9-22(32)10-12-23/h2-20,29-30H,1H3,(H,34,38)
• InChIKey: GICVRGFTTPLMBF-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 42.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.54
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-bromophenyl)pyrrol-2-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[1-(4-bromophenyl)pyrrol-2-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133183778) is 5-[1-(4-bromophenyl)pyrrol-2-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for 5-[1-(4-bromophenyl)pyrrol-2-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for 5-[1-(4-bromophenyl)pyrrol-2-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione is Cc1ccc(Oc2ccc(N3C(=S)NC(c4ccccn4)C3c3cccn3-c3ccc(Br)cc3)cc2)cc1.

What is the InChIKey of 5-[1-(4-bromophenyl)pyrrol-2-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is GICVRGFTTPLMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25BrN4OS/c1-21-7-15-25(16-8-21)37-26-17-13-24(14-18-26)36-30(29(34-31(36)38)27-5-2-3-19-33-27)28-6-4-20-35(28)23-11-9-22(32)10-12-23/h2-20,29-30H,1H3,(H,34,38).

What are the key properties of 5-[1-(4-bromophenyl)pyrrol-2-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione?

5-[1-(4-bromophenyl)pyrrol-2-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 581.54 g/mol, XLogP of 7.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(4-bromophenyl)pyrrol-2-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133183778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).